#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005486
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2520
_journal_page_last    	2524
_publ_section_title
;
Multiple Hydrogen Bonds in Pyridine-2,6-dimethanol and
Benzene-1,3,5-trimethanol
;
_chemical_formula_iupac    	'C7 H9 N1 O2'
_chemical_formula_moiety    	'C7 H9 N1 O2'
_chemical_formula_sum    	'C7 H9 N O2'
_chemical_formula_weight    	139.15
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	6.8730(10)
_cell_length_b    	7.2268(14)
_cell_length_c    	7.471(2)
_cell_angle_alpha    	80.41(2)
_cell_angle_beta    	80.27(2)
_cell_angle_gamma    	67.121(10)
_cell_volume    	334.87(11)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.380
_cell_measurement_temperature    	294(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O2 1 -0.3346(2) 0.3650(2) 0.2479(2) 0.0490(4)
    O6 1 0.5593(2) -0.1192(2) -0.2209(2) 0.0442(4)
    N1 1 0.1688(2) 0.1968(2) -0.0465(2) 0.0317(3)
    C2 1 -0.0421(2) 0.2715(2) -0.0013(2) 0.0310(4)
    C3 1 -0.1843(3) 0.3383(2) -0.1306(2) 0.0367(4)
    C4 1 -0.1060(3) 0.3254(3) -0.3126(2) 0.0401(4)
    C5 1 0.1113(3) 0.2469(3) -0.3608(2) 0.0382(4)
    C6 1 0.2450(2) 0.1841(2) -0.2243(2) 0.0329(4)
    C21 1 -0.1124(3) 0.2776(3) 0.2013(2) 0.0372(4)
    C61 1 0.4828(3) 0.0940(3) -0.2669(2) 0.0417(4)
    H2 1 -0.3885 0.2836 0.2409 0.073
    H6 1 0.6430 -0.1514 -0.1447 0.066
    H3 1 -0.3300 0.3909 -0.0953 0.044
    H4 1 -0.1984 0.3691 -0.4019 0.048
    H5 1 0.1671 0.2363 -0.4828 0.046
    H21A 1 -0.0613 0.1406 0.2617 0.045
    H21B 1 -0.0460 0.3531 0.2482 0.045
    H61A 1 0.5220 0.1252 -0.3960 0.050
    H61B 1 0.5479 0.1529 -0.1984 0.050